(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate

C58H65N3O5 — CID 158425867

About (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate

(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate (PubChem CID 158425867) has the molecular formula C58H65N3O5 and a molecular weight of 884.17 g/mol. Its IUPAC name is (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate
• PubChem CID: 158425867
• Molecular Formula: C58H65N3O5
• Molecular Weight: 884.17 g/mol
• Exact Mass: 883.49
• IUPAC Name: (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate
• SMILES: CNC(=O)O[C@@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CCC2(C1)O4.C[C@]12CC=C3C=C4CC[C@@H](O)CC45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
• InChI: InChI=1S/C30H34N2O3.C28H31NO2/c1-28-11-9-23-16-22-5-6-24(34-27(33)31-2)17-29(22)12-13-30(23,35-29)26(28)8-7-25(28)20-4-3-19-10-14-32-18-21(19)15-20;1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h3-4,9-10,14-16,18,24-26H,5-8,11-13,17H2,1-2H3,(H,31,33);2-3,8-9,13-15,17,23-25,30H,4-7,10-12,16H2,1H3/t24-,25-,26-,28-,29?,30-;23-,24-,25-,26-,27?,28-/m11/s1
• InChIKey: HBAQQCWVSXNWGT-ACMMAJKDSA-N
• XLogP: 12.04
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.17
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate?

The IUPAC name of (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate (CID 158425867) is (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate.

What is the SMILES notation for (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate?

The canonical SMILES for (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate is CNC(=O)O[C@@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CCC2(C1)O4.C[C@]12CC=C3C=C4CC[C@@H](O)CC45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.

What is the InChIKey of (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate?

The InChIKey is HBAQQCWVSXNWGT-ACMMAJKDSA-N. The full InChI is InChI=1S/C30H34N2O3.C28H31NO2/c1-28-11-9-23-16-22-5-6-24(34-27(33)31-2)17-29(22)12-13-30(23,35-29)26(28)8-7-25(28)20-4-3-19-10-14-32-18-21(19)15-20;1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h3-4,9-10,14-16,18,24-26H,5-8,11-13,17H2,1-2H3,(H,31,33);2-3,8-9,13-15,17,23-25,30H,4-7,10-12,16H2,1H3/t24-,25-,26-,28-,29?,30-;23-,24-,25-,26-,27?,28-/m11/s1.

What are the key properties of (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate?

(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate has a molecular weight of 884.17 g/mol, XLogP of 12.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol;[(1S,2R,5S,6R,14R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl] N-methylcarbamate is sourced from PubChem (CID 158425867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).